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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2018 | R | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -650.403651087; Eh | |||
 | 29-Jan-2018 | R_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -803.930713522; Eh | |||
 | 8-Oct-2019 | /Racemization/Al_Cat/BnNH2 BnNH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -326.892549497; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/BnNH3 BnNH3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -327.364025657; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/CC_Alk CC_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.399402698; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -783.847573025; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/EnsembleBn_OCC EnsembleBn_OCC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -783.847601737; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/Ep_Alk Ep_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -267.772995968; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC TS_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2214.95562318; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2214.94492594; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.44947194; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_Eq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.44043036; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.91683779; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.94080460; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2026.91103706; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2215.50824931; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2215.51032479; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2215.00017560; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.49396577; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/FC_Alter FC_Alter | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.92621103; Eh |